
 CHEMBL338048

 53 56  0  0  0  0  0  0  0  0999 V2000
    5.6851    3.7459    2.7261 C   0  0  0  0  0
    4.8031    2.5063    2.6457 C   0  0  0  0  0
    4.4255    2.1178    1.2131 C   0  0  0  0  0
    5.6157    1.7191    0.3783 C   0  0  0  0  0
    6.2050    2.7039   -0.3358 N   0  0  0  0  0
    7.3105    2.4206   -1.0403 C   0  0  0  0  0
    7.9241    3.4448   -1.7495 C   0  0  0  0  0
    9.0865    3.2334   -2.4944 C   0  0  0  0  0
    9.6529    1.9673   -2.5396 C   0  0  0  0  0
    9.0522    0.9228   -1.8394 C   0  0  0  0  0
    7.8775    1.1323   -1.0794 C   0  0  0  0  0
    7.2351    0.1133   -0.3411 C   0  0  0  0  0
    6.0957    0.4159    0.4001 C   0  0  0  0  0
    7.8128   -1.1308   -0.4054 O   0  0  0  0  0
    7.1886   -2.2033    0.2987 C   0  0  0  0  0
    7.9494   -3.5002    0.1107 C   0  0  0  0  0
    7.5162   -4.6458    0.7928 C   0  0  0  0  0
    8.2003   -5.8584    0.6600 C   0  0  0  0  0
    9.3355   -5.9635   -0.1583 C   0  0  0  0  0
    9.7528   -4.8207   -0.8557 C   0  0  0  0  0
    9.0719   -3.6055   -0.7207 C   0  0  0  0  0
   10.0550   -7.2434   -0.2861 C   0  0  0  0  0
    9.3771   -8.3458   -0.8460 C   0  0  0  0  0
   10.0105   -9.5779   -1.0314 C   0  0  0  0  0
   11.3432   -9.7370   -0.6682 C   0  0  0  0  0
   12.0401   -8.6654   -0.1139 C   0  0  0  0  0
   11.4021   -7.4298    0.0910 C   0  0  0  0  0
   12.2351   -6.3689    0.7004 C   0  0  0  0  0
   13.4060   -6.1563    0.4435 O   0  0  0  0  0
   11.5958   -5.7032    1.6754 O   0  0  0  0  0
    5.8196    4.0456    3.7703 H   0  0  0  0  0
    5.2362    4.5860    2.1867 H   0  0  0  0  0
    6.6789    3.5575    2.3082 H   0  0  0  0  0
    3.8806    2.7018    3.2053 H   0  0  0  0  0
    5.3089    1.6722    3.1463 H   0  0  0  0  0
    3.9079    2.9538    0.7261 H   0  0  0  0  0
    3.7073    1.2888    1.2375 H   0  0  0  0  0
    7.4856    4.4394   -1.7152 H   0  0  0  0  0
    9.5435    4.0593   -3.0325 H   0  0  0  0  0
   10.5586    1.7906   -3.1133 H   0  0  0  0  0
    9.5066   -0.0646   -1.8799 H   0  0  0  0  0
    5.5782   -0.3226    0.9987 H   0  0  0  0  0
    6.1691   -2.3494   -0.0787 H   0  0  0  0  0
    7.1734   -1.9741    1.3714 H   0  0  0  0  0
    6.6450   -4.6023    1.4430 H   0  0  0  0  0
    7.8488   -6.7250    1.2167 H   0  0  0  0  0
   10.6203   -4.8646   -1.5117 H   0  0  0  0  0
    9.4357   -2.7415   -1.2724 H   0  0  0  0  0
    8.3394   -8.2411   -1.1607 H   0  0  0  0  0
    9.4624  -10.4086   -1.4694 H   0  0  0  0  0
   11.8407  -10.6921   -0.8174 H   0  0  0  0  0
   13.0836   -8.7937    0.1679 H   0  0  0  0  0
   12.2491   -5.0466    1.9906 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 13  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL338048

>  <PubChem CID>
11741515

>  <Formula>
C26H23NO3

>  <Molecular Weight>
397.474000

>  <IUPAC Name>
2-[4-[(2-propylquinolin-4-yl)oxymethyl]phenyl]benzoic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1=NC2=CC=CC=C2C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCCC1=NC2=CC=CC=C2C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H23NO3/c1-2-7-20-16-25(23-10-5-6-11-24(23)27-20)30-17-18-12-14-19(15-13-18)21-8-3-4-9-22(21)26(28)29/h3-6,8-16H,2,7,17H2,1H3,(H,28,29)

>  <InChI Key>
NOBNOIVDXOQHJK-UHFFFAOYSA-N

